1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate

C12H21NO4S — CID 71851835

IUPAC1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(CNS(C)(=O)=O)OC(=O)C1CC2CCC1C2
InChIInChI=1S/C12H21NO4S/c1-8(7-13-18(2,15)16)17-12(14)11-6-9-3-4-10(11)5-9/h8-11,13H,3-7H2,1-2H3
InChIKeyUABWBWNTSIGVLH-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.90
Rot. Bonds5

About 1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate

1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 71851835) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID71851835
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(CNS(C)(=O)=O)OC(=O)C1CC2CCC1C2
InChIInChI=1S/C12H21NO4S/c1-8(7-13-18(2,15)16)17-12(14)11-6-9-3-4-10(11)5-9/h8-11,13H,3-7H2,1-2H3
InChIKeyUABWBWNTSIGVLH-UHFFFAOYSA-N
XLogP0.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(methanesulfonamido)propan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98787940
4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
CID 58195691
[(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 124725281
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98621065
[bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 20702523
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98875372
2-hydroxyethyl bicyclo[2.2.1]heptane-2-carboxylate;2-methylpropane
CID 91028448
[4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 60528076
N-[2-(methylamino)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 103512804
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583

Frequently Asked Questions

What is the IUPAC name of 1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate (CID 71851835) is 1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate is CC(CNS(C)(=O)=O)OC(=O)C1CC2CCC1C2.
What is the InChIKey of 1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UABWBWNTSIGVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-8(7-13-18(2,15)16)17-12(14)11-6-9-3-4-10(11)5-9/h8-11,13H,3-7H2,1-2H3.
What are the key properties of 1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate?
1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 275.37 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 71851835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).